Jia Li
Shuozhi Xu
Mohsen Asle Zaeem- 1State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, College of Mechanical and Vehicle Engineering, Hunan University, Changsha, China
- 2Department of Mechanical Engineering, University of California, Santa Barbara, Santa Barbara, CA, United States
- 3Department of Mechanical Engineering and Materials Science Program, Colorado School of Mines, Golden, CO, United States
Editorial on the Research Topic
Editorial on the Research Topic Modeling and Simulation of Deformation Behavior and Mechanical Properties in Multi-principal Element Materials
Multi-principal element materials (MPEMs) are a new type of materials composed of multiple elements with equal or near equal molar ratio, contrasting traditional materials design patterns (Cantor et al., 2004; Yeh et al., 2004). MPEMs possess mechanical, physical, and chemical properties that greatly differ from traditional materials because of their unique structures and chemical compositions (Miracle and Senkov, 2017). As structural materials, MPEMs show unique mechanical properties such as excellent toughness at low temperatures (Naeem et al., 2020), high strength and hardness at high temperatures (Chen et al., 2018), as well as good corrosion and radiation resistance (Pickering et al., 2021), as a result of combined effects of large lattice distortion, high mixing entropy, and sluggish atomic diffusion (Yeh, 2015). Among the many efforts that were devoted to understanding the mechanical properties of MPEMs in recent years, modeling and simulations played an important role. Traditional alloy systems mature process routes and clear price advantages, therefore are expected to exist for a long time, even though their performance may not be optimal. Thus, MPEMs and traditional dilute alloys will be developed together towards different application scenarios. As for other materials, modeling and simulation provide information about MPEMs that is not accessible within the time- and length-scales of experiments (van der Giessen et al., 2020). With the help of simulations, researchers can observe in situ processes inside materials, reducing the cost and time needed to establish the entire process-structure-property-performance relationship over a high-dimensional parameter space (Ye et al., 2016). In the meantime, compared with single elements and dilute solid solutions, MPEMs are much more chemically and structurally complex. For instance, the total number of MPEMs increases exponentially with the number of constituent elements, even when the materials are limited to equal-molar compositions (Gao et al., 2015). As a result, MPEMs usually have a huge design space, necessitating high-throughput modeling and simulation approaches.
In this Research Topic, we present a collection of state-of-the-art investigations of the deformation behavior and mechanical properties of MPEMs using modeling and simulations. The articles roughly fall into three categories. In the first category, defect evolution and interaction are studied. For example, using large-scale molecular dynamics (MD) simulations, Cheng et al. revealed the coupled strengthening effects by lattice distortion, local chemical ordering, and nanoprecipitates in CoCrNi, suggesting that the strengthening in an MPEM can no longer be predicted by Orowan’s strengthening as in pure metals. Also taking advantage of the MD method, Hu et al. analyzed the formation and anisotropic mechanical behavior of stacking fault tetrahedron (SFT) in both Ni and CoCrFeMnNi, revealing that the introduction of SFT reduces the strength in an MEPM much less than in a pure metal. Zhou and Marian conducted kinetic Monte Carlo simulations to quantify thermally-activated screw dislocation motion in NbTaV. They showed that when the kink migration energy barrier is altered slightly, the dislocation dynamics mechanism and dislocation velocity may change significantly. In the second category, the composition design and the deformation/strengthening mechanism of bulk materials are investigated. Based on first-principles calculations, Orhan et al. explored the compositional space of CrMnFeCoNi for cost-effective high-temperature applications. They found that lowering Ni and Mn concentrations, respectively, decreases and increases the thermal conductivity of the MPEM. Zhang et al. carried out MD simulations to analyze the influence of co-lattice twin boundary spacing on the deformation behavior of Al0.1CoCrFeNi under uniaxial tension. Their results confirmed the existence of a critical twin boundary spacing above which dislocation slips dominate the plastic deformation while below which amorphization controls the plasticity. The last category concerns engineering applications of MPEMs. Zhang et al. developed a model to solve rolling force for thick plate of multicomponent alloys and predict their thickness. Chen et al. wrote a review article on applications of MPEMs in aerospace, defense, energy, and navigation industry; they also discussed potential future applications of this type of materials in the fields of medicine, biology, environment, etc.
This Research Topic would not have been possible without the endeavors, dedication, and time commitment of many authors and reviewers worldwide. We thank the authors for their high-quality articles and the reviewers for their prompt and careful evaluations. We hope this Research Topic provides a timely summary of recent modeling and simulation work on deformation behavior and mechanical properties of MPEMs towards a deeper understanding of defect dynamics, composition design, deformation/strengthening mechanism, and engineering applications of these materials. We are optimistic that these papers provide guidance and reference for the design of high-performance MPEMs.
Author Contributions
All authors listed have made a substantial, direct, and intellectual contribution to the work and approved it for publication.
Conflict of Interest
The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
Publisher’s Note
All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article, or claim that may be made by its manufacturer, is not guaranteed or endorsed by the publisher.
References
Cantor, B., Chang, I. T. H., Knight, P., and Vincent, A. J. B. (2004). Microstructural Development in Equiatomic Multicomponent Alloys. Mater. Sci. Eng. A 375-377, 213–218. doi:10.1016/j.msea.2003.10.257
Chen, J., Zhou, X., Wang, W., Liu, B., Lv, Y., Yang, W., et al. (2018). A Review on Fundamental of High Entropy Alloys with Promising High-Temperature Properties. J. Alloys Compd. 760, 15–30. doi:10.1016/j.jallcom.2018.05.067
Gao, M. C., Carney, C. S., Doğan, Ö. N., Jablonksi, P. D., Hawk, J. A., and Alman, D. E. (2015). Design of Refractory High-Entropy Alloys. JOM 67, 2653–2669. doi:10.1007/s11837-015-1617-z
Miracle, D. B., and Senkov, O. N. (2017). A Critical Review of High Entropy Alloys and Related Concepts. Acta Mater. 122, 448–511. doi:10.1016/j.actamat.2016.08.081
Naeem, M., He, H., Zhang, F., Huang, H., Harjo, S., Kawasaki, T., et al. (2020). Cooperative Deformation in High-Entropy Alloys at Ultralow Temperatures. Sci. Adv. 6, eaax4002. doi:10.1126/sciadv.aax4002
Pickering, E. J., Carruthers, A. W., Barron, P. J., Middleburgh, S. C., Armstrong, D. E. J., and Gandy, A. S. (2021). High-Entropy Alloys for Advanced Nuclear Applications. Entropy 23, 98. doi:10.3390/e23010098
van der Giessen, E., Schultz, P. A., Bertin, N., Bulatov, V. V., Cai, W., Csányi, G., et al. (2020). Roadmap on Multiscale Materials Modeling. Model. Simul. Mat. Sci. Eng. 28, 043001. doi:10.1088/1361-651x/ab7150
Ye, Y. F., Wang, Q., Lu, J., Liu, C. T., and Yang, Y. (2016). High-Entropy Alloy: Challenges and Prospects. Mater. Today 19, 349–362. doi:10.1016/j.mattod.2015.11.026
Yeh, J.-W., Chen, S.-K., Lin, S.-J., Gan, J.-Y., Chin, T.-S., Shun, T.-T., et al. (2004). Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes. Adv. Eng. Mat. 6, 299–303. doi:10.1002/adem.200300567
Keywords: multi-principal element materials, deformation behavior, mechanical properties, modeling, simulation
Citation: Li J, Xu S and Asle Zaeem M (2022) Editorial: Modeling and Simulation of the Mechanical Behavior of Multi-Principal Element Materials. Front. Mater. 9:942523. doi: 10.3389/fmats.2022.942523
Received: 12 May 2022; Accepted: 21 June 2022;
Published: 02 August 2022.
Edited by:
Douglas Soares Galvao, State University of Campinas, BrazilReviewed by:
Prashant Singh, Iowa State University, United StatesCopyright © 2022 Li, Xu and Asle Zaeem. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
*Correspondence: Jia Li, bGlqaWExMjNAaG51LmVkdS5jbg==; Shuozhi Xu, c2h1b3poaXh1QHVjc2IuZWR1; Mohsen Asle Zaeem, emFlZW1AbWluZXMuZWR1